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Fixed small bugs
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@ -141,6 +141,10 @@ END_PROVIDER
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n_act_orb_tmp = 0
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n_virt_orb_tmp = 0
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n_del_orb_tmp = 0
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core_bitmask = 0_bit_kind
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inact_bitmask = 0_bit_kind
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act_bitmask = 0_bit_kind
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virt_bitmask = 0_bit_kind
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do i = 1, mo_num
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if(mo_class(i) == 'Core')then
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n_core_orb_tmp += 1
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@ -3,8 +3,8 @@ program casscf
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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! no_vvvv_integrals = .True.
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! SOFT_TOUCH no_vvvv_integrals
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no_vvvv_integrals = .True.
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SOFT_TOUCH no_vvvv_integrals
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call run
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end
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@ -13,15 +13,13 @@ subroutine run
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double precision :: energy_old, energy
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logical :: converged
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integer :: iteration
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PROVIDE mo_two_e_integrals_in_map
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converged = .False.
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energy = 0.d0
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mo_label = "MCSCF"
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iteration = 1
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do while (.not.converged)
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call run_cipsi
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call run_stochastic_cipsi
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energy_old = energy
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energy = eone+etwo+ecore
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@ -39,6 +37,7 @@ subroutine run
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iteration += 1
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FREE mo_integrals_map mo_two_e_integrals_in_map psi_det psi_coef
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SOFT_TOUCH mo_coef N_det
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enddo
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end
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@ -135,7 +135,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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PROVIDE psi_occ_pattern_hii det_to_occ_pattern
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endif
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if (N_det < max(4,N_states)) then
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if (N_det <= max(4,N_states)) then
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pt2=0.d0
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variance=0.d0
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norm=0.d0
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@ -719,6 +719,15 @@ END_PROVIDER
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double precision :: rss
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double precision, external :: memory_of_double, memory_of_int
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if (N_det_generators == 1) then
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pt2_w = 1.d0
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pt2_cw = 1.d0
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pt2_W_T = 1.d0
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pt2_u_0 = 1.d0
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pt2_n_0 = 1
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return
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endif
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rss = memory_of_double(2*N_det_generators+1)
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call check_mem(rss,irp_here)
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@ -754,7 +763,7 @@ END_PROVIDER
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end if
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pt2_n_0(1) += 1
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if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
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stop "teeth building failed"
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print *, "teeth building failed"
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end if
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end do
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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@ -55,6 +55,7 @@ END_PROVIDER
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nongen(inongen) = i
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endif
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enddo
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ASSERT (m == N_det_generators)
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psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators)
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psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :)
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